MMsINC Database Search


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MMsINC code: MMs02307949

Type: Ionized
Formula: C₁₀H₂₃N₂O₂+

SMILES:

O(CC[NH+](CC)C)C(=O)N(CC)CC

InChI:

InChI=1/C10H22N2O2/c1-5-11(4)8-9-14-10(13)12(6-2)7-3/h5-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.657186 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -0.58907	SlogP: -0.0006	Reactive groups: 0

Topological Properties
Globularity: 0.166111	Sterimol/B1: 2.67436	Sterimol/B2: 2.98705	Sterimol/B3: 4.48715
Sterimol/B4: 5.72329	Sterimol/L: 12.635

Surface and Volume Properties
Accessible surface: 460.67	Positive charged surface: 375.959	Negative charged surface: 84.711	Volume: 230.25
Hydrophobic surface: 338.056	Hydrophilic surface: 122.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02307948
NCID-ZINC01671853